(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid

C23H20ClF2N3O4 — CID 138678872

IUPAC(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c3c(cnc2c1F)OC[C@H]1CN(C(=O)O)[C@H](C)CN31
InChIInChI=1S/C23H20ClF2N3O4/c1-11-8-29-12(9-28(11)23(30)31)10-33-17-7-27-21-13(22(17)29)6-14(24)18(20(21)26)19-15(25)4-3-5-16(19)32-2/h3-7,11-12H,8-10H2,1-2H3,(H,30,31)/t11-,12-/m1/s1
InChIKeySRUXKQVMWZJNMP-VXGBXAGGSA-N
MW475.88 g/mol
LogP4.79
Rot. Bonds2

About (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid

(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid (PubChem CID 138678872) has the molecular formula C23H20ClF2N3O4 and a molecular weight of 475.88 g/mol. Its IUPAC name is (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
PubChem CID138678872
Molecular FormulaC23H20ClF2N3O4
Molecular Weight475.88 g/mol
Exact Mass475.11
IUPAC Name(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c3c(cnc2c1F)OC[C@H]1CN(C(=O)O)[C@H](C)CN31
InChIInChI=1S/C23H20ClF2N3O4/c1-11-8-29-12(9-28(11)23(30)31)10-33-17-7-27-21-13(22(17)29)6-14(24)18(20(21)26)19-15(25)4-3-5-16(19)32-2/h3-7,11-12H,8-10H2,1-2H3,(H,30,31)/t11-,12-/m1/s1
InChIKeySRUXKQVMWZJNMP-VXGBXAGGSA-N
XLogP4.79
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.88
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
The IUPAC name of (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid (CID 138678872) is (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid.
What is the SMILES notation for (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
The canonical SMILES for (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid is COc1cccc(F)c1-c1c(Cl)cc2c3c(cnc2c1F)OC[C@H]1CN(C(=O)O)[C@H](C)CN31.
What is the InChIKey of (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
The InChIKey is SRUXKQVMWZJNMP-VXGBXAGGSA-N. The full InChI is InChI=1S/C23H20ClF2N3O4/c1-11-8-29-12(9-28(11)23(30)31)10-33-17-7-27-21-13(22(17)29)6-14(24)18(20(21)26)19-15(25)4-3-5-16(19)32-2/h3-7,11-12H,8-10H2,1-2H3,(H,30,31)/t11-,12-/m1/s1.
What are the key properties of (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid has a molecular weight of 475.88 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid is sourced from PubChem (CID 138678872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).